Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations

Yousaf, Masood; Dalhatu, S. A.; Murtaza, G.; Khenata, R.; Sajjad, Muhammad; Musa, A.; Aliabad, H. A. Rahnamaye; Saeed, M. A.

doi:10.1016/j.jallcom.2014.11.104

Cited by 25 publications

(8 citation statements)

References 33 publications

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“…The n (ω); refractive index, α (ω); absorption coefficient, R (ω); reflectivity, and L (ω); optical energy loss is calculated through the following relations Refs. [32, 33] and depicted in Figure 5A‐D and 6A,B. The ε 1 (ω) explains the polarization of light whose values are plotted in Figure 5A.…”

Section: Resultsmentioning

confidence: 99%

The study of optoelectronic and thermoelectric properties of Tl ₂ PdX ₆ (X = Cl, Br, I) for energy harvesting

Zelai

2021

Intl J of Energy Research

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Summary The double perovskite halides are practically superior materials for solar cells and renewable energy. Presently, the Tl2PdX6 (X = Cl, Br, I) are addressed for renewable energy. The tolerance factor and phonon dispersion band structures are computed to show the atomic compatibility in structure and thermodynamic stability of crystal lattice. The computed band gaps are 2.14, 1.50, and 0.80 eV for Tl2PdCl6, Tl2PdBr6, and Tl2PdI6, respectively. The absorptions bands of 359 to 459 nm, 460 to 688 nm, and 620 to 1240 nm are innovative for solar cells and infrared sensors. Thermoelectric behavior is explained in the temperature range 100 to 400 K. The power factor and figure of merit (ZT) at room temperature (0.710, 0.73, 0.732) determine outstanding thermoelectric performance. The literature of studied compounds is present; however, the family of vacancy ordered double perovskites is rich.

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Section: Resultsmentioning

confidence: 99%

The study of optoelectronic and thermoelectric properties of Tl ₂ PdX ₆ (X = Cl, Br, I) for energy harvesting

Zelai

2021

Intl J of Energy Research

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“…The intention of the optical materials such as pigments, optical thin films and optical lenses are greatly influenced by a critical element known as refractive index. The material's refractive index serves as a gauge of how transparent it is to an incoming photon [30].The real and imaginary part of the dielectric function are utilized to calculate the refractive index [38].…”

Section: Refractionmentioning

confidence: 99%

“…Reflectivity is the measure of how much light is reflected relative to light incident on a surface. Reflectance is calculated using the optical parameters n(w) and k(w) [37][38][39][40]. The graph displays the highest reflectance at various frequencies.…”

Section: Reflectionmentioning

confidence: 99%

First principle computation of structural, optical and electronic correlation of Mg-doped AlSb for optoelectronic applications

Nabi

Anwar

Wazir

et al. 2023

Preprint

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Density functional theory and exchange-correlation approximation are used to determine structural electronic and optical characteristics of Al1-xMgxSb (x =0, 0.25, 0.5, 0.75). We employ generalized gradient approximation (GGA-PBE) to calculate structural properties as lattice parameters, bulk moduli, and pressure derivatives are in good agreement with the experimental data. The GGA-PBE algorithm determines the density of states and band structure for electronic characteristics. These calculations show the optical inactivity and indirect (Γ-L) bandgap of the binary compound AlSb. When a variable percentage in AlSb raises Mg concentration, the bandgap decreases and switches from indirect bandgap (Γ-L) to direct bandgap) and the material starts to function optically. The optical properties of Mg-doped AlSb as reflectivity, optical conductivity, reflectivity, refractive index, dielectric constant and energy loss are significantly improved. The designated material is considered a gateway for optoelectronic and photonic applications.

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“…In case of origin 3 m, eight A-site cations are situated at the 8a (5/4, 5/4, 5/4) Wyckoff positions, the 16 B-site cations at 16d (1/2, 1/2, 1/2), while the 32 anions located at 32e (u, u, u), where u is he so-called C position parameter. 35 The u-parameter is the anion displacement form the fixed atomic position. For the 43 m origin, A-site cations are located at 8a (0, 0, 0) site, B-site cations situated at 16d (0.5, 0.5, 0.5), while the anions are situated at the 48f (u, 0.125, 0.125).…”

Section: Introductionmentioning

confidence: 99%

“…Unit cell origin can be selected in two ways: 3 m on an octahedral vacancy or the 43 m on an A‐site. In case of origin 3 m, eight A‐site cations are situated at the 8a (5/4, 5/4, 5/4) Wyckoff positions, the 16 B‐site cations at 16d (1/2, 1/2, 1/2), while the 32 anions located at 32e ( u , u , u ), where u is he so‐called C position parameter 35 . The u ‐parameter is the anion displacement form the fixed atomic position.…”

Section: Introductionmentioning

confidence: 99%

Prediction of novel X ₂ ZnZ ₄ (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications

et al. 2021

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Spinel materials have excellent properties for advance applications. These properties are largely depending on their accurate structure and composition.Here, in this study, we have used density functional theory calculations to study a few new and less explored spinel materials (X 2 ZnZ 4 (X = Sc, Y; Z = S, Se)). Further, we have used modified Becke-Johnson exchange correlation potential for calculating the electronic and optical properties. All the spinel

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Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations

Cited by 25 publications

References 33 publications

The study of optoelectronic and thermoelectric properties of Tl ₂ PdX ₆ (X = Cl, Br, I) for energy harvesting

The study of optoelectronic and thermoelectric properties of Tl ₂ PdX ₆ (X = Cl, Br, I) for energy harvesting

First principle computation of structural, optical and electronic correlation of Mg-doped AlSb for optoelectronic applications

Prediction of novel X ₂ ZnZ ₄ (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications

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Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations

Cited by 25 publications

References 33 publications

The study of optoelectronic and thermoelectric properties of Tl 2 PdX 6 (X = Cl, Br, I) for energy harvesting

The study of optoelectronic and thermoelectric properties of Tl 2 PdX 6 (X = Cl, Br, I) for energy harvesting

First principle computation of structural, optical and electronic correlation of Mg-doped AlSb for optoelectronic applications

Prediction of novel X 2 ZnZ 4 (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications

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The study of optoelectronic and thermoelectric properties of Tl ₂ PdX ₆ (X = Cl, Br, I) for energy harvesting

The study of optoelectronic and thermoelectric properties of Tl ₂ PdX ₆ (X = Cl, Br, I) for energy harvesting

Prediction of novel X ₂ ZnZ ₄ (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications